4-(4-chlorobut-2-enyl)thiomorpholine

C8H14ClNS — CID 77051458

IUPAC4-(4-chlorobut-2-enyl)thiomorpholine
SMILESClCC=CCN1CCSCC1
InChIInChI=1S/C8H14ClNS/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2H,3-8H2
InChIKeyGATAYDMKUHSLEK-UHFFFAOYSA-N
MW191.73 g/mol
LogP1.83
Rot. Bonds3

About 4-(4-chlorobut-2-enyl)thiomorpholine

4-(4-chlorobut-2-enyl)thiomorpholine (PubChem CID 77051458) has the molecular formula C8H14ClNS and a molecular weight of 191.73 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enyl)thiomorpholine.

Molecular Properties

Compound Name4-(4-chlorobut-2-enyl)thiomorpholine
PubChem CID77051458
Molecular FormulaC8H14ClNS
Molecular Weight191.73 g/mol
Exact Mass191.05
IUPAC Name4-(4-chlorobut-2-enyl)thiomorpholine
SMILESClCC=CCN1CCSCC1
InChIInChI=1S/C8H14ClNS/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2H,3-8H2
InChIKeyGATAYDMKUHSLEK-UHFFFAOYSA-N
XLogP1.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.73
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-enyl)thiomorpholine?
The IUPAC name of 4-(4-chlorobut-2-enyl)thiomorpholine (CID 77051458) is 4-(4-chlorobut-2-enyl)thiomorpholine.
What is the SMILES notation for 4-(4-chlorobut-2-enyl)thiomorpholine?
The canonical SMILES for 4-(4-chlorobut-2-enyl)thiomorpholine is ClCC=CCN1CCSCC1.
What is the InChIKey of 4-(4-chlorobut-2-enyl)thiomorpholine?
The InChIKey is GATAYDMKUHSLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNS/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2H,3-8H2.
What are the key properties of 4-(4-chlorobut-2-enyl)thiomorpholine?
4-(4-chlorobut-2-enyl)thiomorpholine has a molecular weight of 191.73 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enyl)thiomorpholine is sourced from PubChem (CID 77051458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).